4,5-dihydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-one

• ChemBase ID: 104858
• Molecular Formular: C18H22O3
• Molecular Mass: 286.36548
• Monoisotopic Mass: 286.15689456
• SMILES: CC12CCC3C(CCc4c3cc(O)c(O)c4)C1CCC2=O
• Canonical SMILES: O=C1CCC2C1(C)CCC1C2CCc2c1cc(O)c(c2)O
• InChI: InChI=1S/C18H22O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,19-20H,2-7H2,1H3
• InChIKey: SWINWPBPEKHUOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dihydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-one
• IUPAC Traditional name: 4,5-dihydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-one
• Synonyms: 2,3-Dihydroxy-1,3,5[10]-estratrien-17-one; 1,3,5[10]-Estratriene-2,3-diol-17-one; 2-HYDROXYESTRONE

Database IDs

• CAS Number: 362-06-1
• PubChem SID: 162093321
• PubChem CID: 9685

CALCULATED PROPERTIES

• Acid pKa: 9.670288
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.0054345
• LogD (pH = 7.4): 4.0031533
• Log P: 4.0054636
• Molar Refractivity: 81.0633 cm^3
• Polarizability: 31.365454 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02157439

Crystalline